1-(3-ethylphenyl)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide

C20H25IN4O2 — CID 111818991

IUPAC1-(3-ethylphenyl)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide
SMILESCCc1cccc(N/C(N)=N/CCCN2C(=O)COc3ccccc32)c1.I
InChIInChI=1S/C20H24N4O2.HI/c1-2-15-7-5-8-16(13-15)23-20(21)22-11-6-12-24-17-9-3-4-10-18(17)26-14-19(24)25;/h3-5,7-10,13H,2,6,11-12,14H2,1H3,(H3,21,22,23);1H
InChIKeyJQYGXCDHXGIVEW-UHFFFAOYSA-N
MW480.35 g/mol
LogP3.41
Rot. Bonds6

About 1-(3-ethylphenyl)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide

1-(3-ethylphenyl)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide (PubChem CID 111818991) has the molecular formula C20H25IN4O2 and a molecular weight of 480.35 g/mol. Its IUPAC name is 1-(3-ethylphenyl)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethylphenyl)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide
PubChem CID111818991
Molecular FormulaC20H25IN4O2
Molecular Weight480.35 g/mol
Exact Mass480.10
IUPAC Name1-(3-ethylphenyl)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide
SMILESCCc1cccc(N/C(N)=N/CCCN2C(=O)COc3ccccc32)c1.I
InChIInChI=1S/C20H24N4O2.HI/c1-2-15-7-5-8-16(13-15)23-20(21)22-11-6-12-24-17-9-3-4-10-18(17)26-14-19(24)25;/h3-5,7-10,13H,2,6,11-12,14H2,1H3,(H3,21,22,23);1H
InChIKeyJQYGXCDHXGIVEW-UHFFFAOYSA-N
XLogP3.41
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.35
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-1-phenylguanidine
CID 111465146
1-(3,4-dimethylphenyl)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide
CID 111818985
1-(4-methoxyphenyl)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide
CID 111819055
1-butan-2-yl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide
CID 111465143
2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-(3-ethylphenyl)guanidine
CID 111810636
2-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-1-(3-ethylphenyl)guanidine
CID 111804185
ethyl 3-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]benzoate
CID 9228361
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111055512
1-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-3-prop-2-enylguanidine
CID 136921077
1-(3-ethylphenyl)-2-(3-methoxypropyl)guanidine
CID 111023612
1-cyclopentyl-3-ethyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine
CID 111771248
benzyl 5-[[amino-(3-ethylanilino)methylidene]amino]pentanoate;hydroiodide
CID 110028921

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylphenyl)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-ethylphenyl)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide (CID 111818991) is 1-(3-ethylphenyl)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethylphenyl)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethylphenyl)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide is CCc1cccc(N/C(N)=N/CCCN2C(=O)COc3ccccc32)c1.I.
What is the InChIKey of 1-(3-ethylphenyl)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide?
The InChIKey is JQYGXCDHXGIVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2.HI/c1-2-15-7-5-8-16(13-15)23-20(21)22-11-6-12-24-17-9-3-4-10-18(17)26-14-19(24)25;/h3-5,7-10,13H,2,6,11-12,14H2,1H3,(H3,21,22,23);1H.
What are the key properties of 1-(3-ethylphenyl)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide?
1-(3-ethylphenyl)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide has a molecular weight of 480.35 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylphenyl)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111818991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).